Extending the MST Model to Large Biomolecular Systems: Parametrization of the ddCOSMO-MST Continuum Solvation Model.

Continuum solvation models such as the polarizable continuum model and the conductor-like screening model are widely used in quantum chemistry, but their application to large biosystems is hampered by their computational cost. Here, we report the parametrization of the Miertus-Scrocco-Tomasi (MST) model for the prediction of hydration free energies of neutral and ionic molecules based on the domain decomposition formulation of COSMO (ddCOSMO), which allows a drastic reduction of the computational cost by several orders of magnitude. We also introduce several novelties in MST, like a new definition of atom types based on hybridization and an automatic setup of the cavity for charged regions.

No Difference in External Rotation Loss After Isolated Bankart Repair, Remplissage, or Latarjet: A Systematic Review and Meta-analysis.

Background: Despite the effectiveness of remplissage in reducing instability recurrence, debate remains about the loss of external rotation (ER) after this procedure.

Purpose: To compare the loss of ER after primary isolated arthroscopic Bankart repair alone (BR), Bankart with remplissage (REMP), and Latarjet (LAT) procedures.

Study Design: Meta-analysis; Level of evidence, 3.

Non-Classical Complications of Adult-Onset Still's Disease: A Multicenter Spanish Study.

To investigate the prevalence and clinical spectrum of atypical or non-classical complications in adult-onset Still's disease (AOSD) beyond macrophage activation syndrome (MAS) and to identify factors linked to their occurrence. Multicenter cross-sectional study of AODS cases included in the Spanish registry on Still's disease. This study included 107 patients (67% women), of whom 64 (59.

Family Shopping Basket Intervention: A Strategy to Reduce Obesity in Prepubertal Children.

The goal of childhood obesity treatment is to benefit the physical and mental health of children who suffer from it and to prevent complications, improving their quality of life and ensuring adequate development. Family-based interventions are demonstrating positive results, especially in prepubertal children. The aim of our study was to evaluate the effectiveness of a family grocery basket intervention for the treatment of childhood obesity in a Spanish primary care office.

Effectiveness of a Multicomponent Program for Fibromyalgia Patients in a Primary Care Setting (FIBROCARE Program): A Pragmatic Randomized Controlled Trial.

: Multicomponent, non-pharmacological therapies are the preferred first-line treatments for fibromyalgia (FM), but little is known about them in primary care settings. Our study assessed the effectiveness of the FIBROCARE Program in improving the quality of life, functional impact, mood, and pain of people with FM. : We conducted a pragmatic, randomized controlled trial that was not blinded for both patients and the professionals delivering the treatments in the study groups.

Adjuvant Immunotherapy After Resected Melanoma: Survival Outcomes, Prognostic Factors and Patterns of Relapse.

Background: Anti-PD-1-based immunotherapy has improved outcomes in stage IIB to IV resected melanoma patients in clinical trials. However, little is known about real-world outcomes, prognostic factors and patterns of relapse.

Methods: This is a retrospective multicenter observational study including patients with resected melanoma treated with subsequent anti-PD-1-based adjuvant immunotherapy.

Analysis of Inflammatory Features in Suspicious Lesions for Significant Prostate Cancer on Magnetic Resonance Imaging-Are They Mimickers of Prostate Cancer?

Background: Inflammatory features can mimic PCa in suspicious MRI-lesions.

Objectives: To assess the incidence of inflammatory features in targeted biopsies to suspicious lesions.

Methods: A prospective analysis was conducted of 531 MRI-suspicious lesions with Prostate Imaging-Reporting and Data System (PI-RADS) scores of 3 to 5 in 364 men suspected of having PCa.

Study Protocol for a Prospective, Unicentric, Double-Blind, Randomized, and Placebo-Controlled Trial on the Efficacy of a Low-Histamine Diet and DAO Enzyme Supplementation in Patients with Histamine Intolerance.

Background/objectives: Histamine intolerance is primarily caused by a deficiency in the diamine oxidase (DAO) enzyme at the intestinal level. The reduced histamine degradation in the gut leads to its accumulation in plasma, thereby causing multiple clinical manifestations, such as urticaria, diarrhea, headache, dyspnea, or tachycardia, among others. The dietary management of this food intolerance consists of the follow-up of a low-histamine diet, often combined with DAO supplementation.

Head-to-Head Comparison of Aptamer- and Antibody-Based Proteomic Platforms in Human Cerebrospinal Fluid Samples from a Real-World Memory Clinic Cohort.

High-throughput proteomic platforms are crucial to identify novel Alzheimer's disease (AD) biomarkers and pathways. In this study, we evaluated the reproducibility and reliability of aptamer-based (SomaScan 7k) and antibody-based (Olink Explore 3k) proteomic platforms in cerebrospinal fluid (CSF) samples from the Ace Alzheimer Center Barcelona real-world cohort. Intra- and inter-platform reproducibility were evaluated through correlations between two independent SomaScan assays analyzing the same samples, and between SomaScan and Olink results.

Governance of Indigenous data in open earth systems science.

In the age of big data and open science, what processes are needed to follow open science protocols while upholding Indigenous Peoples' rights? The Earth Data Relations Working Group (EDRWG), convened to address this question and envision a research landscape that acknowledges the legacy of extractive practices and embraces new norms across Earth science institutions and open science research. Using the National Ecological Observatory Network (NEON) as an example, the EDRWG recommends actions, applicable across all phases of the data lifecycle, that recognize the sovereign rights of Indigenous Peoples and support better research across all Earth Sciences.

Robot-assisted Kidney Transplantation: The 8-year European Experience.

Background And Objective: Evidence regarding perioperative results and long-term functional outcomes of robotic-assisted kidney transplantation (RAKT) is limited. We evaluated perioperative surgical results and long-term functional outcomes of RAKT in patients receiving kidney transplants from living donors.

Methods: This retrospective analysis is based on a prospective multicenter cohort study conducted from July 2015 to October 2023 across ten European centers.

Cost analysis of hidden hepatitis D virus infection in Spain.

Introduction: A significant percentage of patients coinfected with hepatitis B virus (HBV) and hepatitis D virus (HDV) are undiagnosed. Coinfected patients progress to advanced liver disease faster than HBV monoinfected patients, thereby consuming more healthcare resources. The aim was to perform an analysis to determine the cost of hidden HDV infection in Spain.

New insights into the epidemiology of Streptococcus suis in pig production systems using whole genome sequencing.

Streptococcus suis (S. suis) is a major pathogen for pigs, causing large economic losses to the swine industry. Moreover, this bacterium has a zoonotic potential, being capable of infecting humans in close contact with pigs or, less frequently, through contact with pork products.

Transorbital laser surgery for epilepsy: Anatomic-radiological feasibility of transorbital magnetic resonance imaging-guided laser interstitial thermal therapy (MRIgLITT) for amygdalohippocampectomy in refractory epilepsy.

Objective: to study the anatomical feasibility of laser fiber insertion for interstitial thermal therapy via transorbital approach to the temporo-mesial structures (amygdala-hippocampus-parahippocampus complex).

Methods: Anatomical dissections were performed bilaterally on two human cadaveric heads via a transorbital approach, in which screws and laser fibers were used for magnetic resonance imaging-guided laser interstitial thermal therapy (MRIgLITT) assisted by neuronavigation. In addition, eight transorbital trajectories were simulated using the transorbital entry points obtained from a cadaveric radiological study of four patients previously operated on for mesial temporal lobe epilepsy.

Reconstructing the environmental impact of mining on mountain lakes.

Mountain lakes are particularly fragile ecosystems undergoing important ecological and depositional transformations associated with ongoing global change. However, the history of anthropogenic impacts on mountain lakes and their catchments is much longer, in many cases featuring millennia of summer pastoral farming. More recently, the growing demand for raw materials and energy linked to industrialization, particularly accelerated since the 19th century CE, meant a further increase in human impact on mountain areas.

Prognostic value of left atrioventricular coupling index in heart failure.

Aims: To investigate the distribution of left atrioventricular coupling index (LACI) among patients with heart failure and left ventricular ejection fraction (LVEF)<50% and to explore its association with the combined endpoint of all-cause death or HF hospitalization at long term follow-up.

Methods And Results: Patients with HF and LVEF<50% undergoing cardiac magnetic resonance (CMR) were evaluated. Patients with atrial fibrillation or flutter were excluded.

Unsupervised clustering of intraventricular hemodynamic forces for the phenotyping of left-ventricular function in non-ischemic left ventricular cardiomyopathy.

Background: Cardiac magnetic resonance (CMR) is essential for diagnosing cardiomyopathy, serving as the gold standard for assessing heart chamber volumes and tissue characterization. Hemodynamic forces (HDF) analysis, a novel approach using standard cine CMR images, estimates energy exchange between the left ventricular (LV) wall and blood. While prior research has focused on peak or mean longitudinal HDF values, this study aims to investigate whether unsupervised clustering of HDF curves can identify clinically significant patterns and stratify cardiovascular risk in non-ischemic LV cardiomyopathy (NILVC).

Safety, Efficacy and Pharmacokinetics of daily optimised doses of Rifampicin for the Treatment of Tuberculosis: A Systematic Review and Bayesian Network Meta-Analysis.

Background: Higher than standard doses of rifampicin could improve the treatment outcome of drug-susceptible tuberculosis without compromising the safety of patients.

Methods: We performed a systematic review of prospective clinical studies including adults with pulmonary and extrapulmonary TB receiving rifampicin doses above 10mg/kg/day. We extracted the data on overall adverse events (AE), hepatic AE, sputum culture conversion (SCC) at week 8, recurrence, mortality, and pharmacokinetics.

Untangling the role of single-atom substitution on the improvement of the hydrogen evolution reaction of YNS MXene in acidic media.

The production of hydrogen (H) fuel through electrocatalysis is emerging as a sustainable alternative to conventional and environmentally harmful energy sources. However, the discovery of cost-effective and efficient materials for this purpose remains a significant challenge. In this study, we explore the potential of the transition-metal-substituted YNS MXene as a promising candidate for hydrogen production through the hydrogen evolution reaction (HER).

Peroxidase (POD) Mimicking Activity of Different Types of Poly(ethyleneimine)-Mediated Prussian Blue Nanoparticles.

Prussian blue nanoparticles (PBNPs) have been identified as a promising candidate for biomimetic peroxidase (POD)-like activity, specifically due to the metal centres (Fe/Fe) of Prussian blue (PB), which have the potential to function as catalytically active centres. The decoration of PBNPs with desired functional polymers (such as amino- or carboxylate-based) primarily facilitates the subsequent linkage of biomolecules to the nanoparticles for their use in biosensor applications. Thus, the elucidation of the catalytic POD mimicry of these systems is of significant scientific interest but has not been investigated in depth yet.

Study of the cortico-anorectal neurophysiology in women with fecal incontinence.

Background: Fecal incontinence (FI) is a prevalent condition that disproportionately impacts women. Although sphincter biomechanics are well studied, the integrity of the cortico-anal motor pathway remains elusive. We evaluated the cortico-spino-anorectal pathway in women with FI against age-matched (AM-HV) and young healthy (Y-HV) volunteers.